U.S. Department of Energy

Pacific Northwest National Laboratory

Proteomics,

PNNL PreProcessor

Ion mobility mass spectrometry is an emerging method of molecular characterization (reference publications here).

Area of Research: 
Informatics
Metabolomics
Proteomics,

Formularity

Formularity is software for assignment of low weight molecular formula from high-resolution mass spectra.

Area of Research: 
Proteomics,

GlyQ-IQ

GlyQ-IQ is software that performs a targeted, chromatographic centric search of mass spectral data for glycans. The software uses a list of glycan targets to search for expected features in MS1 spectra.

Area of Research: 
Proteomics,

PE-MMR

PE-MMR can be used to create a MGF file with refined parent ion masses and charges, which can lead to more accurate search results from MS/MS spectra.

Area of Research: 
Proteomics,

Concatenated Text File Splitter

The Concatenated Text File Splitter can be used to split apart the concatenated file to re-create the individual text files (creating one file per spectrum).

Area of Research: 
Proteomics,

MZRefinery

MZRefinery is a software tool for correcting systematic mass error biases in mass spectrometry data files.

Area of Research: 
Proteomics,

FlexibleFileSortUtility

The Flexible File Sort Utility is a command line application that sorts a text file alphabetically (forward or reverse).
It supports both in-memory sorts for smaller files and use of temporary swap files for large files.

Area of Research: 
Proteomics,

Fasta File Splitter

Console application that reads a protein FASTA file and splits it apart into a number of sections. Although the splitting is random, each section will have a nearly identical number of residues.

Area of Research: 
Proteomics,

MSGFPlus/MASIC Data Processing Toolbox

DataProcessing toolbox for running MSGF+ and MASIC, then merging the results. Uses Windows batch files to automate the process for a folder of Thermo .Raw files

Area of Research: 
Proteomics,

LcMsSpectator

Windows graphical user interface tool for viewing LC-MS data and identifications.

Area of Research: 
Proteomics,

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